ChemSpider 2D Image | 2-Methyl-3-[2-(2-pyridinyl)-4-pyrimidinyl]-1,6-naphthyridine | C18H13N5

2-Methyl-3-[2-(2-pyridinyl)-4-pyrimidinyl]-1,6-naphthyridine

  • Molecular FormulaC18H13N5
  • Average mass299.329 Da
  • Monoisotopic mass299.117096 Da
  • ChemSpider ID3657128

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,6-Naphthyridine, 2-methyl-3-[2-(2-pyridinyl)-4-pyrimidinyl]- [ACD/Index Name]
2-Methyl-3-[2-(2-pyridinyl)-4-pyrimidinyl]-1,6-naphthyridin [German] [ACD/IUPAC Name]
2-Methyl-3-[2-(2-pyridinyl)-4-pyrimidinyl]-1,6-naphthyridine [ACD/IUPAC Name]
2-Méthyl-3-[2-(2-pyridinyl)-4-pyrimidinyl]-1,6-naphtyridine [French] [ACD/IUPAC Name]
2-Methyl-3-[2-(pyridin-2-yl)pyrimidin-4-yl]-1,6-naphthyridine
388565-63-7 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
Peakdale1_000135 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 428.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 187.1±21.7 °C
Index of Refraction: 1.672
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.41
ACD/KOC (pH 5.5): 322.10
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.46
ACD/KOC (pH 7.4): 322.82
Polar Surface Area: 64 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 236.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-010  (Modified Grain method)
    Subcooled liquid VP: 4.21E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  267.6
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5536 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-018  atm-m3/mole
   Group Method:   2.13E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.888E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -15.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5051
   Biowin2 (Non-Linear Model)     :   0.0909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2487  (months      )
   Biowin4 (Primary Survey Model) :   3.3286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0882
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1511
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.61E-006 Pa (4.21E-008 mm Hg)
  Log Koa (Koawin est  ): 17.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.534 
       Octanol/air (Koa) model:  1.29E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4588 E-12 cm3/molecule-sec
      Half-Life =     1.959 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.698E+005
      Log Koc:  5.672 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.802 (BCF = 6.334)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.435E+014  hours   (1.015E+013 days)
    Half-Life from Model Lake : 2.656E+015  hours   (1.107E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.22e-010       47           1000       
   Water     24.2            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.85e+003 hr

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